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计算机辅助发现连接的金属有机框架。

Computer-aided discovery of connected metal-organic frameworks.

作者信息

Kwon Ohmin, Kim Jin Yeong, Park Sungbin, Lee Jae Hwa, Ha Junsu, Park Hyunsoo, Moon Hoi Ri, Kim Jihan

机构信息

Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, 34141, Republic of Korea.

Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan, 44919, Republic of Korea.

出版信息

Nat Commun. 2019 Aug 9;10(1):3620. doi: 10.1038/s41467-019-11629-4.

DOI:10.1038/s41467-019-11629-4
PMID:31399593
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6689093/
Abstract

Composite metal-organic frameworks (MOFs) tend to possess complex interfaces that prevent facile and rational design. Here we present a joint computational/experimental workflow that screens thousands of MOFs and identifies the optimal MOF pairs that can seamlessly connect to one another by taking advantage of the fact that the metal nodes of one MOF can form coordination bonds with the linkers of the second MOF. Six MOF pairs (HKUST-1@MOF-5, HKUST-1@IRMOF-18, UiO-67@HKUST-1, PCN-68@MOF-5, UiO-66@MIL-88B(Fe) and UiO-67@MIL-88C(Fe)) yielded from our theoretical predictions were successfully synthesized, leading to clean single crystalline MOF@MOF, demonstrating the power of our joint workflow. Our work can serve as a starting point to accelerate the discovery of novel MOF composites that can potentially be used for many different applications.

摘要

复合金属有机框架材料（MOFs）往往具有复杂的界面，这阻碍了其简便且合理的设计。在此，我们展示了一种联合计算与实验的工作流程，该流程筛选数千种MOFs，并通过利用一种MOF的金属节点可与另一种MOF的连接体形成配位键这一事实，识别出能够彼此无缝连接的最佳MOF对。我们理论预测得出的六对MOF（HKUST-1@MOF-5、HKUST-1@IRMOF-18、UiO-67@HKUST-1、PCN-68@MOF-5、UiO-66@MIL-88B(Fe)和UiO-67@MIL-88C(Fe)）成功合成，得到了纯净的单晶MOF@MOF，证明了我们联合工作流程的有效性。我们的工作可作为一个起点，以加速发现可能用于许多不同应用的新型MOF复合材料。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/7808ede182f6/41467_2019_11629_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/63a322e87c81/41467_2019_11629_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/b0bee43b9515/41467_2019_11629_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/b2ced46c8155/41467_2019_11629_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/467a7f4da113/41467_2019_11629_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/7808ede182f6/41467_2019_11629_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/63a322e87c81/41467_2019_11629_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/b0bee43b9515/41467_2019_11629_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/b2ced46c8155/41467_2019_11629_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/467a7f4da113/41467_2019_11629_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/68c2/6689093/7808ede182f6/41467_2019_11629_Fig5_HTML.jpg

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